N-[(3R,4S)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 416199
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: n1n(c(cc1C)C)CCCN1C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H30N4O2/c1-12(2)15-9-20(10-16(15)18-17(23)11-22)6-5-7-21-14(4)8-13(3)19-21/h8,12,15-16,22H,5-7,9-11H2,1-4H3,(H,18,23)/t15-,16+/m1/s1
• InChIKey: YIHGYZKCFBJFQY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-isopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-{(3R*,4S*)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-isopropyl-3-pyrrolidinyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.538697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.106415
• LogD (pH = 7.4): -1.6007221
• Log P: 0.17436956
• 摩尔折射率: 102.8155 cm^3
• 极化性: 35.311047 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.91
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7